3-ethyl-4,8-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one

• ChemBase ID: 194161
• Molecular Formular: C16H18O4
• Molecular Mass: 274.31172
• Monoisotopic Mass: 274.12050906
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)C)C)CC
• Canonical SMILES: CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)C
• InChI: InChI=1S/C16H18O4/c1-5-12-10(3)13-6-7-14(19-8-9(2)17)11(4)15(13)20-16(12)18/h6-7H,5,8H2,1-4H3
• InChIKey: GWRUJKAAQPRFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4,8-dimethyl-7-(2-oxopropoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-ethyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one

Database IDs

• PubChem SID: 164250071
• PubChem CID: 879368

CALCULATED PROPERTIES

• Acid pKa: 18.27491
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0862324
• LogD (pH = 7.4): 3.0862324
• Log P: 3.0862324
• Molar Refractivity: 75.9288 cm^3
• Polarizability: 29.2653 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds